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Print out eigenvalues out of MVP solver #262

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Merged
jeanlucf22 merged 1 commit into from
Jul 30, 2024
Merged

Print out eigenvalues out of MVP solver #262

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1 change: 1 addition & 0 deletions src/MVPSolver.cc
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Original file line number Diff line number Diff line change
Expand Up @@ -347,6 +347,7 @@ int MVPSolver<OrbitalsType, MatrixType>::solve(OrbitalsType& orbitals)
= dynamic_cast<ProjectedMatrices<MatrixType>*>(
orbitals.getProjMatrices());
projmatrices->setDM(*work_, orbitals.getIterativeIndex());
projmatrices->setEigenvalues(proj_mat_work_->getEigenvalues());
}

// Generate new density
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6 changes: 6 additions & 0 deletions src/ProjectedMatrices.h
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Expand Up @@ -409,6 +409,12 @@ class ProjectedMatrices : public ProjectedMatricesInterface
{
dm_->setMatrix(mat, orbitals_index);
}
void setEigenvalues(const std::vector<double>& eigenvalues)
{
memcpy(eigenvalues_.data(), eigenvalues.data(),
eigenvalues.size() * sizeof(double));
}
const std::vector<double>& getEigenvalues() const { return eigenvalues_; }
void computeGenEigenInterval(std::vector<double>& interval,
const int maxits, const double padding = 0.01);
DensityMatrix<MatrixType>& getDM() { return *dm_; }
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24 changes: 24 additions & 0 deletions tests/MVP/test.py
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Expand Up @@ -70,6 +70,30 @@
print("Found HDF5 error")
sys.exit(1)

flag = 0
eigenvalues=[]
for line in lines:
if line.count(b'FERMI'):
flag = 0
if flag==1:
words=line.split()
for w in words:
eigenvalues.append(eval(w))
if line.count(b'Eigenvalues'):
flag = 1
eigenvalues=[]

print(eigenvalues)
tol = 1.e-4
eigenvalue0 = -0.208
if abs(eigenvalues[0]-eigenvalue0)>tol:
print("Expected eigenvalue 0 to be {}".format(eigenvalue0))
sys.exit(1)
eigenvalue50 = 0.208
if abs(eigenvalues[50]-eigenvalue50)>tol:
print("Expected eigenvalue 50 to be {}".format(eigenvalue50))
sys.exit(1)

niterations = len(energies)
print("MVP solver ran for {} iterations".format(niterations))
if niterations>180:
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